Binding information for 4k2f_ligand_frag_1.mol2(FDBF00569)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k2f_ligand_frag_1.mol2 | 4k2f | 1 | -5.63 | CC#N | 3 |
Structure and binding mode of 4k2f_ligand_frag_1.mol2(FDBF00569)
Important binding residues for 4k2f_ligand_frag_1.mol2(FDBF00569)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k2f | TRP378 | -0.44 | -0.23 | -0.67 | 0.19 | -0.48 |
| 4k2f | ILE400 | -0.26 | -0.44 | -0.7 | 0.12 | -0.57 |
| 4k2f | PRO401 | -0.58 | -0.65 | -1.23 | 0.18 | -1.05 |
| 4k2f | TRP402 | -1.23 | -2.47 | -3.7 | 1.29 | -2.41 |
| 4k2f | VAL403 | -0.50 | 0.26 | -0.24 | -0.10 | -0.35 |
